CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-272.639564
Energy at 298.15K	-272.651527
HF Energy	-272.639564
Nuclear repulsion energy	305.160415

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at BLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3111	25.07
2	A'	3025	3013	12.30
3	A'	3022	3010	67.69
4	A'	3017	3005	29.22
5	A'	2975	2964	60.40
6	A'	2961	2949	44.09
7	A'	1572	1566	1.71
8	A'	1478	1472	0.53
9	A'	1456	1450	3.94
10	A'	1283	1278	0.47
11	A'	1257	1252	0.84
12	A'	1146	1142	0.17
13	A'	1113	1109	5.11
14	A'	1083	1079	1.06
15	A'	1006	1002	1.27
16	A'	941	937	0.43
17	A'	897	893	1.53
18	A'	869	865	0.91
19	A'	844	840	7.56
20	A'	796	793	0.85
21	A'	747	744	0.80
22	A'	699	696	41.66
23	A'	468	466	0.97
24	A'	372	371	2.57
25	A"	3098	3086	13.42
26	A"	3020	3008	84.30
27	A"	3004	2992	5.16
28	A"	2963	2952	28.99
29	A"	1456	1451	0.72
30	A"	1318	1313	8.92
31	A"	1255	1250	0.58
32	A"	1252	1248	0.07
33	A"	1241	1236	1.48
34	A"	1199	1194	0.54
35	A"	1138	1134	0.22
36	A"	1106	1102	0.27
37	A"	1021	1017	0.77
38	A"	932	929	0.00
39	A"	913	909	1.38
40	A"	878	875	3.58
41	A"	804	801	2.38
42	A"	768	765	1.61
43	A"	657	654	0.57
44	A"	473	471	0.17
45	A"	252	251	0.01

Unscaled Zero Point Vibrational Energy (zpe) 32448.2 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 32321.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-311G**

A	B	C
0.12911	0.11222	0.09863

See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.141	0.799	0.000
C2	0.223	0.253	1.137
C3	0.223	0.253	-1.137
C4	-1.133	0.796	0.674
C5	-1.133	0.796	-0.674
C6	0.223	-1.290	0.786
C7	0.223	-1.290	-0.786
H8	1.212	1.895	0.000
H9	2.150	0.359	0.000
H10	0.511	0.481	2.170
H11	0.511	0.481	-2.170
H12	-1.971	1.015	1.335
H13	-1.971	1.015	-1.335
H14	1.127	-1.773	1.185
H15	1.127	-1.773	-1.185
H16	-0.648	-1.805	1.213
H17	-0.648	-1.805	-1.213

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5601	1.5601	2.3716	2.3716	2.4139	2.4139	1.0983	1.1011	2.2819	2.2819	3.3933	3.3933	2.8321	2.8321	3.3843	3.3843
C2	1.5601		2.2740	1.5322	2.3265	1.5826	2.4658	2.2289	2.2402	1.0964	3.3274	2.3312	3.3918	2.2191	3.2117	2.2360	3.2428
C3	1.5601	2.2740		2.3265	1.5322	2.4658	1.5826	2.2289	2.2402	3.3274	1.0964	3.3918	2.3312	3.2117	2.2191	3.2428	2.2360
C4	2.3716	1.5322	2.3265		1.3479	2.4906	2.8849	2.6760	3.3799	2.2449	3.2999	1.0897	2.1875	3.4597	3.8941	2.7004	3.2499
C5	2.3716	2.3265	1.5322	1.3479		2.8849	2.4906	2.6760	3.3799	3.2999	2.2449	2.1875	1.0897	3.8941	3.4597	3.2499	2.7004
C6	2.4139	1.5826	2.4658	2.4906	2.8849		1.5723	3.4269	2.6556	2.2661	3.4582	3.2294	3.8244	1.1000	2.2220	1.0978	2.2404
C7	2.4139	2.4658	1.5826	2.8849	2.4906	1.5723		3.4269	2.6556	3.4582	2.2661	3.8244	3.2294	2.2220	1.1000	2.2404	1.0978
H8	1.0983	2.2289	2.2289	2.6760	2.6760	3.4269	3.4269		1.8001	2.6834	2.6834	3.5624	3.5624	3.8558	3.8558	4.3154	4.3154
H9	1.1011	2.2402	2.2402	3.3799	3.3799	2.6556	2.6556	1.8001		2.7223	2.7223	4.3817	4.3817	2.6450	2.6450	3.7393	3.7393
H10	2.2819	1.0964	3.3274	2.2449	3.2999	2.2661	3.4582	2.6834	2.7223		4.3401	2.6730	4.3278	2.5357	4.0887	2.7359	4.2442
H11	2.2819	3.3274	1.0964	3.2999	2.2449	3.4582	2.2661	2.6834	2.7223	4.3401		4.3278	2.6730	4.0887	2.5357	4.2442	2.7359
H12	3.3933	2.3312	3.3918	1.0897	2.1875	3.2294	3.8244	3.5624	4.3817	2.6730	4.3278		2.6691	4.1708	4.8706	3.1175	4.0241
H13	3.3933	3.3918	2.3312	2.1875	1.0897	3.8244	3.2294	3.5624	4.3817	4.3278	2.6730	2.6691		4.8706	4.1708	4.0241	3.1175
H14	2.8321	2.2191	3.2117	3.4597	3.8941	1.1000	2.2220	3.8558	2.6450	2.5357	4.0887	4.1708	4.8706		2.3704	1.7755	2.9837
H15	2.8321	3.2117	2.2191	3.8941	3.4597	2.2220	1.1000	3.8558	2.6450	4.0887	2.5357	4.8706	4.1708	2.3704		2.9837	1.7755
H16	3.3843	2.2360	3.2428	2.7004	3.2499	1.0978	2.2404	4.3154	3.7393	2.7359	4.2442	3.1175	4.0241	1.7755	2.9837		2.4257
H17	3.3843	3.2428	2.2360	3.2499	2.7004	2.2404	1.0978	4.3154	3.7393	4.2442	2.7359	4.0241	3.1175	2.9837	1.7755	2.4257

picture of Norbornene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	100.157	C1	C2	C6	100.362
C1	C2	H10	117.339	C1	C3	C5	100.157
C1	C3	C7	100.362	C1	C3	H11	117.339
C2	C1	C3	93.571	C2	C1	H8	112.797
C2	C1	H9	113.536	C2	C4	C5	107.591
C2	C4	H12	124.671	C2	C6	C7	102.808
C2	C6	H14	110.331	C2	C6	H16	111.791
C3	C1	H8	112.797	C3	C1	H9	113.536
C3	C5	C4	107.591	C3	C5	H13	124.671
C3	C7	C6	102.808	C3	C7	H15	110.331
C3	C7	H17	111.791	C4	C2	C6	106.177
C4	C2	H10	116.328	C4	C5	H13	127.319
C5	C3	C7	106.177	C5	C3	H11	116.328
C5	C4	H12	127.319	C6	C2	H10	114.310
C6	C7	H15	111.270	C6	C7	H17	112.871
C7	C3	H11	114.310	C7	C6	H14	111.270
C7	C6	H16	112.871	H8	C1	H9	109.862
H14	C6	H16	107.769	H15	C7	H17	107.769

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.149
2	C	-0.170
3	C	-0.170
4	C	-0.070
5	C	-0.070
6	C	-0.172
7	C	-0.172
8	H	0.106
9	H	0.098
10	H	0.096
11	H	0.096
12	H	0.078
13	H	0.078
14	H	0.106
15	H	0.106
16	H	0.105
17	H	0.105

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.124	-0.257	0.000	0.286
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.244	-0.338	0.000
y	-0.338	-45.822	0.000
z	0.000	0.000	-42.963

Traceless
	x	y	z
x	1.149	-0.338	0.000
y	-0.338	-2.718	0.000
z	0.000	0.000	1.570

Polar
3z²-r²	3.140
x²-y²	2.578
xy	-0.338
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.676	-0.657	0.000
y	-0.657	10.373	0.000
z	0.000	0.000	11.488

<r²> (average value of r²) Å²

<r²>	168.000
(<r²>)^1/2	12.961

All results from a given calculation for C₇H₁₀ (Norbornene)

using model chemistry: BLYP/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C7H10 (Norbornene)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for C₇H₁₀ (Norbornene)